(4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

C28H23F2N3O2 — CID 6959401

IUPAC(4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)[C@@H]2C(=O)C[C@H](c3ccccc3)CC2=N1
InChIInChI=1S/C28H23F2N3O2/c1-16-25(28(35)33-22-10-9-20(29)14-21(22)30)26(18-8-5-11-31-15-18)27-23(32-16)12-19(13-24(27)34)17-6-3-2-4-7-17/h2-11,14-15,19,26-27H,12-13H2,1H3,(H,33,35)/t19-,26+,27+/m1/s1
InChIKeyIJSKHLRCAPNZHF-VHEIIQRDSA-N
MW471.51 g/mol
LogP5.57
Rot. Bonds4

About (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

(4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (PubChem CID 6959401) has the molecular formula C28H23F2N3O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
PubChem CID6959401
Molecular FormulaC28H23F2N3O2
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)[C@@H]2C(=O)C[C@H](c3ccccc3)CC2=N1
InChIInChI=1S/C28H23F2N3O2/c1-16-25(28(35)33-22-10-9-20(29)14-21(22)30)26(18-8-5-11-31-15-18)27-23(32-16)12-19(13-24(27)34)17-6-3-2-4-7-17/h2-11,14-15,19,26-27H,12-13H2,1H3,(H,33,35)/t19-,26+,27+/m1/s1
InChIKeyIJSKHLRCAPNZHF-VHEIIQRDSA-N
XLogP5.57
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1024367
(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7425752
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
(4S,7S)-N-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1024340
(4S,7S)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230681
2-cyclopropyl-N-(2,4-difluorophenyl)quinoline-4-carboxamide
CID 9209411
N-(2,4-difluorophenyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109235467
5-N-(2,4-difluorophenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106077
(4S,7S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023620
5-(cyclopropylamino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
CID 109223922
(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6965960
N-(2,4-difluorophenyl)-6-(pyridin-3-ylmethylamino)pyridazine-3-carboxamide
CID 109121063

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The IUPAC name of (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (CID 6959401) is (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The canonical SMILES for (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)[C@@H]2C(=O)C[C@H](c3ccccc3)CC2=N1.
What is the InChIKey of (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The InChIKey is IJSKHLRCAPNZHF-VHEIIQRDSA-N. The full InChI is InChI=1S/C28H23F2N3O2/c1-16-25(28(35)33-22-10-9-20(29)14-21(22)30)26(18-8-5-11-31-15-18)27-23(32-16)12-19(13-24(27)34)17-6-3-2-4-7-17/h2-11,14-15,19,26-27H,12-13H2,1H3,(H,33,35)/t19-,26+,27+/m1/s1.
What are the key properties of (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
(4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is sourced from PubChem (CID 6959401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).